Atomic-scale insights into diameter- and defect-dependent strengthening mechanisms of CuNi@CNT nanocomposites Ajay D. Pingale, Diplesh Gautam, Ayush Owhal, Lalit Thakur, Shailesh I. Kundalwal Molecular Simulation, 2026 Carbon nanotube (CNT)–reinforced copper–nickel (CuNi) alloy matrix nanocomposites offer significant potential for advanced structural and multifunctional applications; however, the atomistic mechanisms by which CNT diameter and controlled vacancy defects govern load transfer, strengthening behaviour, and tensile failure evolution remain unclear. In this study, large-scale molecular dynamics simulations are performed to systematically investigate the tensile deformation behaviour of CuNi alloy matrix reinforced with pristine and 0.2% vacancy-defective single-walled CNTs of varying armchair chiralities [(5,5), (10,10), (15,15), and (20,20)] at 300 K. CNT reinforcement leads to pronounced enhancements in elastic modulus, yield strength, and ultimate tensile strength, with strength improvements exceeding 200% and failure strain increasing by more than 360% compared to the unreinforced CuNi alloy matrix. Higher-diameter armchair CNTs provide superior load transfer, delayed strain localisation, and enhanced deformation stability. Atomic strain analysis and dislocation extraction reveal that CNTs suppress shear band formation, dislocations, and promote homogeneous plastic flow. Introducing controlled vacancy defects maintains nearly the same peak strength and slightly reduces the maximum strain by 8%. These results provide new atomistic insight into diameter- and defect-dependent deformation mechanisms in CNT reinforced CuNi alloy matrix nanocomposites, clarifying structure–property relationships for high-strength, high-ductility composites.
Atomistic insights into thermo-tensile response of CuNi nanowires: uncovering the mechanism of high-temperature performances Ajay Pingale, Diplesh Gautam, Ayush Owhal, Shailesh Kundalwal Engineering Research Express, 2025 Cupronickel (CuNi) alloys, renowned for their corrosion resistance and electromechanical performance, hold considerable promise for high-temperature nano-electromechanical (NEMS) devices and applications. This study employs molecular dynamics simulations to elucidate the influence of nickel (Ni) content and temperature on the tensile behaviour of CuNi nanowires (NWs). Simulations were conducted for CuNi NWs using an embedded atom method potential for three global compositions: Cu 90 Ni 10 , Cu 70 Ni 30 , and Cu 50 Ni 50 (mol%) at 300 K. Dislocation analyses revealed composition- and temperature-dependent deformation modes, involving both perfect and partial dislocations. The equiatomic Cu 50 Ni 50 NW displayed the highest yield strength (7 GPa) and Young’s modulus (88 GPa), attributable to enhanced Cu–Ni bonding; however, its ductility was constrained by partial dislocation pinning. To assess thermal effects, the Cu 50 Ni 50 NW was further examined up to 80% of melting point. Increasing temperature markedly diminished its yield strength to 2 GPa and Young’s modulus to 37 GPa at 1100 K. Moreover, in low-Ni-content NWs, the emergence of steeply inclined stacking faults during straining contributed to reduced mechanical strength. These insights furnish a fundamental understanding for the rational design of CuNi NWs to ensure reliable performance in high-temperature applications.
A bibliometric exploration of religiosity and purchase intention Shailendra Singh Rana, Ajay D. Pingale, Diplesh Gautam, Prahlad Kumar, Sadhana Jadhav Tilekar Multidisciplinary Reviews, 2025 A religiosidade, as crenças, práticas e valores associados às tradições religiosas, desempenha um papel significativo na influência do comportamento humano, incluindo o comportamento do consumidor e a intenção de compra. Este estudo bibliométrico explora a pesquisa acadêmica sobre a ligação entre religiosidade e intenção de compra, com o objetivo de mapear o estado atual do conhecimento, identificar tendências de pesquisa e destacar lacunas para pesquisas futuras. O estudo analisa 134 artigos da base de dados Scopus, com foco em tendências de publicação, análise de países, colaboração em pesquisa, periódicos influentes e temas-chave de pesquisa. A abordagem bibliométrica facilita a compreensão sistemática do arcabouço intelectual e do desenvolvimento desse campo de pesquisa. Este trabalho fornece uma visão abrangente de contribuições importantes neste campo usando análise quantitativa. Os resultados revelam um crescimento constante nas publicações desde a década de 1990, com um aumento nos últimos anos, indicando maior atenção ao tema. Os Estados Unidos emergem como um país líder em produtividade de pesquisa, seguidos pela Malásia e pelo Paquistão, refletindo a influência da diversidade religiosa e do contexto cultural. Esforços colaborativos entre pesquisadores de diferentes países enfatizam a perspectiva global e a troca de conhecimento neste campo. Além disso, periódicos proeminentes como o Journal of Islamic Marketing e o International Journal of Consumer Studies, juntamente com periódicos interdisciplinares como o Journal of Business Ethics e o Journal of Consumer Marketing, destacam a interseção de religião, ética e marketing. Os principais temas de pesquisa incluem comportamento de consumo, religião, atitude, islamismo, consumo de alimentos e experimentação humana. Este estudo fornece informações valiosas sobre o cenário acadêmico da pesquisa sobre religiosidade e intenção de compra, abrindo caminho para futuras investigações e estratégias de marketing personalizadas.
Fundamental insights of quasi-static strain-induced fracture dynamics in vacancy-defected hexagonal boron nitride: an atomistic approach Ayush Owhal, Ajay D. Pingale, Diplesh Gautam Molecular Simulation, 2025 Quasi-static strain (QSS) is a key parameter in understanding the fracture mechanisms of nanostructures such as hexagonal boron nitride (h-BN), where vacancy defects and structural chirality (armchair or zigzag) strongly influence the mechanical response. In this study, molecular dynamics simulations are employed to investigate the effect of QSS on defected h-BN nanosheets and nanotubes with armchair and zigzag configurations. Atomic interactions are modelled using the extended Tersoff potential. To assess structural rigidity and deformation mechanisms during straining, we analyze the mean squared displacement and diffusion coefficients. Simulation results reveal that armchair h-BN structures exhibit superior mechanical performance, with higher Young's modulus and broader elastic limits compared to zigzag structures. Also, the presence of vacancy defects significantly leads to elevated local temperatures during bond breaking and crack propagation. MSD and diffusion analysis of defected tubular structures further confirm 27% reduced rigidity and 5% higher atomic mobility in zigzag than in armchair configurations under QSS. The outcome of this study offers valuable insights for the development of mechanically robust h-BN-based nanodevices.
Investigating Skin Deformation- The Impact of Indenter Diameter and Thickness on Mechanical Properties Pradeep Shukla, Diplesh Gautam, Venkatesh KP Rao 2025 IEEE Applied Sensing Conference Apscon 2025, 2025 Investigating the mechanical behavior of human skin is important for dermatology, the beauty industry, and diagnosing skin diseases. In a recent study, a finite element method (FEM) analysis was conducted using COMSOL Multiphysics to examine the response of skin to controlled prescribed displacement of 1000 μm with a step of 50 μm from a spherical steel indenter with a diameter of 6.22 mm. The skin was modeled as a two-dimensional, single-layer hyperelastic material, considering the dermis and hypodermis, and the Mooney-Rivlin material model was used to simulate its behavior under deformation. The study also investigated the effects of indenter diameter and skin thickness on skin behavior, specifically in terms of contact force, strain energy density, and stress levels. The results indicated that a larger indenter diameter spreads stress over a wider area, leading to increased contact force but decreased stress concentration. Conversely, a thicker layer of skin for the same contact area altered the distribution of deformation forces, resulting in lower local stress and contact force.
Mechanical behavior and fracture mechanisms of single-, double-, and triple-walled carbon nanotubes under tensile strain: A molecular dynamics study Diplesh Gautam, Ajay Pingale, Ayush Owhal, Shailesh Kundalwal International Journal of Computational Materials Science and Engineering, 2025 Carbon nanotubes (CNTs) exhibit exceptional mechanical attributes, including high tensile strength and elastic modulus, positioning them as prime constituents for advanced nanocomposite systems. This study presents a comprehensive molecular dynamics investigation into the elastic behavior of single-walled and multi-walled CNTs with [Formula: see text] walls in their pristine state, free of structural defects. We simulate uniaxial tensile loading to evaluate the elastic modulus and mechanical response of CNTs under controlled conditions. This study investigates the elastic behavior using molecular dynamics simulations, revealing distinct equilibration dynamics with total energy stabilizing at 1.875[Formula: see text]eV, 3.91[Formula: see text]eV, and 6.18[Formula: see text]eV, respectively, over 0.2–0.5[Formula: see text]ns. Further, mean squared displacement was evaluated, which offers an atomic-scale perspective on stability of the structure under Tersoff potential. Stress–strain curves are plotted and, revealed that the single-walled, double-walled, and triple-walled CNTs sustain maximum stress values of approximately 60[Formula: see text]GPa, 110[Formula: see text]GPa, and 130[Formula: see text]GPa, respectively. The findings predicted that the pristine MWCNTs exhibit a higher Young’s modulus and an extended elastic range, confirming their superior mechanical integrity. Additionally, we examine the fracture mechanics by comparing atomistic deformations developed during strain in single-walled and multi-walled CNTs. This study delineates the structural influences on the tensile strength and elasticity of defect-free CNTs, establishing a baseline mechanical characterization for subsequent investigations into defect-mediated effects and bio-nanoengineering applications.
Influence of Nanocarrier Additives on Biomechanical Response of a Rat Skin Diplesh Gautam, Yashika Tomar, Pradeep Shukla, Vamshi Krishna Rapalli, Venkatesh KP Rao, Gautam Singhvi IEEE Transactions on Nanobioscience, 2025 Skin health monitoring focuses on identifying diseases through the assessment of the mechanical properties of the skin. These properties may degrade with time, which can alter the skin's natural frequencies and the form of the modes associated with those frequencies. Exploring the skin's mechanical properties can enhance our understanding of its dynamics, improving clinical trials and diagnostics. In this work, the dynamics of the skin were measured using a laser-based non-invasive optical sensor experiment. We measured the skin's mechanical properties over time by analyzing its resonant frequencies and mode shapes. A nanocarrier gel and ketoconazole cream were topically applied to keep the skin hydrated and facilitate deeper penetration of the additives in the skin. Time-based research was used to assess the effect of different formulations on skin elasticity. Experimental results for the modulus of elasticity were compared with those obtained using Finite Element Analysis (FEA) simulations. We observed a reduction in frequencies of cream and gel-treated skin by 29.98% and 44.029% respectively compared to normal skin (frequency: 263.3 ± 1.18 Hz and Modulus of elasticity: 7.56 ± 2.60 MPa). A decrease in stiffness (function of frequency) attributed to increased water content, was observed in cream- and nanocarrier gel-treated skin compared to normal skin. Experimental and numerical results are found to be consistent with one another. This optical sensor-based approach has the potential for studying diseased skin mechanics and its response to gel and cream treatments, aiming to reduce skin disorder morbidity and severity.
Experimental studies on dynamic response of piezoelectric based hemispherical resonator gyroscope Pradnya Chabbi, Diplesh Gautam, Venkatesh Kadbur Prabhakar Rao, Sujan Yenuganti Sensor Review, 2024 Purpose This work measures the performance characteristics of a hemispherical resonator gyroscope (HRG) and compares it with a numerical model. Design/methodology/approach This work we explore the optical and piezoelectric measurement methods to determine the resonant frequency of HRG. These experimental results are compared with their numerically obtained values. To explore the performance characteristics, the effect of varying actuation voltages on the sense mode displacement and the piezoelectric sensor output was studied in the absence of input angular rate. The structure was then subjected to range of angular rate signals, at a constant actuation voltage and the corresponding sensor response was analysed. Findings Experimental values of the resonant frequencies in drive and sense modes are found to be within 8% of the numerical results. The sensor output depicts a quadratic dependency on the applied angular rate, which is synchronous with the governing equations of the HRG. The experimental output is within 12% of that obtained numerically. The sensor is found to resolve upto 0.24 rad/s. Originality/value This work presents an in-house developed inexpensive measurement setup for static and dynamic characterization of mesoscale MEMS gyroscopes. The measurement setup can also be modified accordingly for measurement of other MEMS-based devices.
Mechanical microscopy of cancer cells: TGF-β induced epithelial to mesenchymal transition corresponds to low intracellular viscosity in cancer cells Diplesh Gautam, Abhilasha Srivastava, Rajdeep Chowdhury, Inamur R. Laskar, Venkatesh K. P. Rao, Sudeshna Mukherjee Journal of the Acoustical Society of America, 2023 Viscosity is an essential parameter that regulates bio-molecular reaction rates of diffusion-driven cellular processes. Hence, abnormal viscosity levels are often associated with various diseases and malfunctions like cancer. For this reason, monitoring intracellular viscosity becomes vital. While several approaches have been developed for in vitro and in vivo measurement of viscosity, analysis of intracellular viscosity in live cells has not yet been well realized. Our research introduces a novel, natural frequency-based, non-invasive method to determine the intracellular viscosity in cells. This method can not only efficiently analyze the differences in intracellular viscosity post modulation with molecules like PEG or glucose but is sensitive enough to distinguish the difference in intra-cellular viscosity among various cancer cell lines such as Huh-7, MCF-7, and MDAMB-231. Interestingly, TGF-β a cytokine reported to induce epithelial to mesenchymal transition (EMT), a feature associated with cancer invasiveness resulted in reduced viscosity of cancer cells, as captured through our method. To corroborate our findings with existing methods of analysis, we analyzed intra-cellular viscosity with a previously described viscosity-sensitive molecular rotor-based fluorophore-TPSII. In parity with our position sensing device (PSD)-based approach, an increase in fluorescence intensity was observed with viscosity enhancers, while, TGF-β exposure resulted in its reduction in the cells studied. This is the first study of its kind that attempts to characterize differences in intracellular viscosity using a novel, non-invasive PSD-based method.
Atomic-scale insights into diameter-and defect-dependent strengthening mechanisms of CuNi@ CNT nanocomposites AD Pingale, D Gautam, A Owhal, L Thakur, SI Kundalwal Molecular Simulation, 1-18 , 2026 2026
Atomistic insights into thermo-tensile response of CuNi nanowires: uncovering the mechanism of high-temperature performances A Pingale, D Gautam, A Owhal, S Kundalwal Engineering Research Express 7 (4), 0455c6 , 2025 2025 Citations: 1
Fundamental insights of quasi-static strain-induced fracture dynamics in vacancy-defected hexagonal boron nitride: an atomistic approach A Owhal, AD Pingale, D Gautam Molecular Simulation 51 (16), 1021-1035 , 2025 2025 Citations: 1
Mechanical behavior and fracture mechanisms of single-, double-, and triple-walled carbon nanotubes under tensile strain: A molecular dynamics study D Gautam, A Pingale, A Owhal, S Kundalwal International Journal of Computational Materials Science and Engineering … , 2025 2025 Citations: 2
Investigating Skin Deformation-The Impact of Indenter Diameter and Thickness on Mechanical Properties P Shukla, D Gautam, VKP Rao 2025 IEEE Applied Sensing Conference (APSCON), 1-4 , 2025 2025
Experimental studies on dynamic response of piezoelectric based hemispherical resonator gyroscope P Chabbi, D Gautam, VKP Rao, S Yenuganti Sensor Review 44 (6), 638-645 , 2024 2024 Citations: 2
Influence of Nanocarrier Additives on Biomechanical Response of a Rat Skin D Gautam, Y Tomar, P Shukla, VK Rapalli, VKP Rao, G Singhvi IEEE Transactions on NanoBioscience 24 (2), 191-199 , 2024 2024
Development of non-destructive dynamic characterization technique for MMCs: predictions of mechanical properties for Al@ Al2O3 composites AD Pingale, D Gautam, A Owhal, D Deshwal, SU Belgamwar, VKP Rao NDT 1 (1), 22-34 , 2023 2023 Citations: 6
Mechanical microscopy of cancer cells: TGF-β induced epithelial to mesenchymal transition corresponds to low intracellular viscosity in cancer cells D Gautam, A Srivastava, R Chowdhury, IR Laskar, VKP Rao, S Mukherjee The Journal of the Acoustical Society of America 154 (3), 1787-1799 , 2023 2023 Citations: 2
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain D Gautam, A Owhal, VKP Rao, SU Belgamwar Molecular Simulation 49 (10), 1019-1030 , 2023 2023 Citations: 2
Thermoatomic analysis of monovacancy defected single-walled boron nitride nanotube under quasi-static strain: Insights from molecular dynamics H Sharma, A Owhal, D Gautam, S Shrivastava, JS Rathore, ... Materials Chemistry and Physics 294, 127020 , 2023 2023 Citations: 9
Modulating the mechanical resonance of Huh-7 cells based on elasticity of adhesion proteins D Gautam, VKP Rao IEEE Transactions on NanoBioscience 22 (3), 664-672 , 2023 2023 Citations: 1
Modelling the effect of geometry and loading on mechanical response of SARS-CoV-2 D Gautam, N Ahmed, VKP Rao BioNanoScience 12 (3), 867-876 , 2022 2022 Citations: 4
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications A Owhal, D Gautam, SU Belgamwar, VKP Rao Molecular Simulation 48 (9), 737-744 , 2022 2022 Citations: 19
Experimental and numerical studies on mechanical resonance of piezoelectric hemispherical resonator gyroscope P Chabbi, D Gautam, VKP Rao 2021 IEEE International Conference on Electronics, Computing and … , 2021 2021 Citations: 3
Nondestructive evaluation of mechanical properties of femur bone D Gautam, VKP Rao Journal of Nondestructive Evaluation 40 (1), 22 , 2021 2021 Citations: 27
Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium V Kachwal, A Srivastava, S Thakar, M Zubiria-Ulacia, D Gautam, ... Materials Advances 2 (14), 4804-4813 , 2021 2021 Citations: 4
Classification of diaphysis based on the mechanical response of femur bone D Gautam, VKP Rao Vibroengineering Procedia 29, 182-188 , 2019 2019 Citations: 6
Modelling the Influence of Protein Expression Levels on the Mechanical Properties of Femur Bone D Gautam, VKP Rao Trends Biomater Artif Organs 33, 98-105 , 2019 2019 Citations: 1
Some investigations on EDM based hybrid machining process of metal matrix composite A Shrivastava, D Gautam, A Dwivedi International Journal for Advance Research and Development 3 (6), 13-22 , 2018 2018
MOST CITED SCHOLAR PUBLICATIONS
Nondestructive evaluation of mechanical properties of femur bone D Gautam, VKP Rao Journal of Nondestructive Evaluation 40 (1), 22 , 2021 2021 Citations: 27
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applications A Owhal, D Gautam, SU Belgamwar, VKP Rao Molecular Simulation 48 (9), 737-744 , 2022 2022 Citations: 19
Thermoatomic analysis of monovacancy defected single-walled boron nitride nanotube under quasi-static strain: Insights from molecular dynamics H Sharma, A Owhal, D Gautam, S Shrivastava, JS Rathore, ... Materials Chemistry and Physics 294, 127020 , 2023 2023 Citations: 9
Implementation of multi-criteria decision-making method for the selection of magnesium alloy to suit automotive application A Soni, D Gautam, A Dwivedi International Journal for Advance Research and Development 3 (6), 4-12 , 2018 2018 Citations: 7
Development of non-destructive dynamic characterization technique for MMCs: predictions of mechanical properties for Al@ Al2O3 composites AD Pingale, D Gautam, A Owhal, D Deshwal, SU Belgamwar, VKP Rao NDT 1 (1), 22-34 , 2023 2023 Citations: 6
Classification of diaphysis based on the mechanical response of femur bone D Gautam, VKP Rao Vibroengineering Procedia 29, 182-188 , 2019 2019 Citations: 6
Modelling the effect of geometry and loading on mechanical response of SARS-CoV-2 D Gautam, N Ahmed, VKP Rao BioNanoScience 12 (3), 867-876 , 2022 2022 Citations: 4
Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium V Kachwal, A Srivastava, S Thakar, M Zubiria-Ulacia, D Gautam, ... Materials Advances 2 (14), 4804-4813 , 2021 2021 Citations: 4
Experimental and numerical studies on mechanical resonance of piezoelectric hemispherical resonator gyroscope P Chabbi, D Gautam, VKP Rao 2021 IEEE International Conference on Electronics, Computing and … , 2021 2021 Citations: 3
Experimental Analysis of Cutting Forces and Temperature in Orthogonal Machining of AISI 1045 Steel P Pal, D Gautam International Journal of Emerging Technology and Advanced Engineering 5 (1) , 2015 2015 Citations: 3
Mechanical behavior and fracture mechanisms of single-, double-, and triple-walled carbon nanotubes under tensile strain: A molecular dynamics study D Gautam, A Pingale, A Owhal, S Kundalwal International Journal of Computational Materials Science and Engineering … , 2025 2025 Citations: 2
Experimental studies on dynamic response of piezoelectric based hemispherical resonator gyroscope P Chabbi, D Gautam, VKP Rao, S Yenuganti Sensor Review 44 (6), 638-645 , 2024 2024 Citations: 2
Mechanical microscopy of cancer cells: TGF-β induced epithelial to mesenchymal transition corresponds to low intracellular viscosity in cancer cells D Gautam, A Srivastava, R Chowdhury, IR Laskar, VKP Rao, S Mukherjee The Journal of the Acoustical Society of America 154 (3), 1787-1799 , 2023 2023 Citations: 2
Atomistic analysis of the effect of cholesterol on cancerous membrane protein system: unfolding and associated resistance stresses under strain D Gautam, A Owhal, VKP Rao, SU Belgamwar Molecular Simulation 49 (10), 1019-1030 , 2023 2023 Citations: 2
Atomistic insights into thermo-tensile response of CuNi nanowires: uncovering the mechanism of high-temperature performances A Pingale, D Gautam, A Owhal, S Kundalwal Engineering Research Express 7 (4), 0455c6 , 2025 2025 Citations: 1
Fundamental insights of quasi-static strain-induced fracture dynamics in vacancy-defected hexagonal boron nitride: an atomistic approach A Owhal, AD Pingale, D Gautam Molecular Simulation 51 (16), 1021-1035 , 2025 2025 Citations: 1
Modulating the mechanical resonance of Huh-7 cells based on elasticity of adhesion proteins D Gautam, VKP Rao IEEE Transactions on NanoBioscience 22 (3), 664-672 , 2023 2023 Citations: 1
Modelling the Influence of Protein Expression Levels on the Mechanical Properties of Femur Bone D Gautam, VKP Rao Trends Biomater Artif Organs 33, 98-105 , 2019 2019 Citations: 1
Atomic-scale insights into diameter-and defect-dependent strengthening mechanisms of CuNi@ CNT nanocomposites AD Pingale, D Gautam, A Owhal, L Thakur, SI Kundalwal Molecular Simulation, 1-18 , 2026 2026
Investigating Skin Deformation-The Impact of Indenter Diameter and Thickness on Mechanical Properties P Shukla, D Gautam, VKP Rao 2025 IEEE Applied Sensing Conference (APSCON), 1-4 , 2025 2025
